Compound Detail

CHEMBL565844

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Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL565844
Phase	Preclinical
Structure Type	MOL
InChI Key	ABPSWEJOHYDZDP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

253.8

MW (Da)

3.61

ALogP

HBA

HBD

29.1

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H20ClNO
MW	253.77
Aromatic Rings	1
Heavy Atoms	17
NP-Likeness	-1.00

Activity Summary

IC50 9 meas. best 9.19

Ki 3 meas. best 5.94

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	9.19	9.19	0.7	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	IC50	8.32	8.32	4.8	1
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	IC50	8.24	8.24	5.7	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	8.04	8.04	9.2	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.4	6.4	400.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.39	6.29	410.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.05	5.87	900.0	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.94	5.94	1150.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.68	5.68	2100.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.29	5.29	5100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	0.65	nM	9.19	Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse...	20158204
Neuronal acetylcholine receptor; alpha4/beta4	IC50	=	4.8	nM	8.32	Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY...	20158204
Acetylcholine receptor; alpha1/beta1/delta/gamma	IC50	=	5.7	nM	8.24	Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in hu...	20158204
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	9.2	nM	8.04	Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY...	20158204
Sodium-dependent serotonin transporter	IC50	=	400.0	nM	6.4	Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells	19821577
Sodium-dependent dopamine transporter	IC50	=	410.0	nM	6.39	Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells	20158204
Sodium-dependent dopamine transporter	IC50	=	650.0	nM	6.19	Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells	19821577
Sodium-dependent noradrenaline transporter	IC50	=	900.0	nM	6.05	Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells	19821577
Sodium-dependent dopamine transporter	Ki	=	1150.0	nM	5.94	Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells	19821577
Sodium-dependent noradrenaline transporter	IC50	=	2040.0	nM	5.69	Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells	20158204
Sodium-dependent serotonin transporter	Ki	=	2100.0	nM	5.68	Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells	19821577
Sodium-dependent noradrenaline transporter	Ki	=	5100.0	nM	5.29	Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells	19821577

Literature References

PubMed	DOI	Target Context	# Activities
19821577	10.1021/jm901189z	Mus musculus	4
20158204	10.1021/jm9017465	Mus musculus	4
19821577	10.1021/jm901189z	Sodium-dependent serotonin transporter	2
19821577	10.1021/jm901189z	Sodium-dependent dopamine transporter	2
19821577	10.1021/jm901189z	Sodium-dependent noradrenaline transporter	2
20158204	10.1021/jm9017465	Neuronal acetylcholine receptor; alpha3/beta4	2
20158204	10.1021/jm9017465	Neuronal acetylcholine receptor; alpha4/beta4	2
20158204	10.1021/jm9017465	Acetylcholine receptor; alpha1/beta1/delta/gamma	2
20158204	10.1021/jm9017465	Neuronal acetylcholine receptor; alpha4/beta2	2
20158204	10.1021/jm9017465	Sodium-dependent dopamine transporter	1
20158204	10.1021/jm9017465	Sodium-dependent noradrenaline transporter	1
20158204	10.1021/jm9017465	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine